I solved the problem from a previous amber post.
On Fri, Sep 27, 2013 at 2:54 PM, Shomesankar Bhunia <
rightclickatrighttime.gmail.com> wrote:
> Dear all,
> I am getting a error in leap while loading my *.pdb file.
> How to resolve it? Thanks in advance
>
>
>
>
> complex = loadpdb Imidazole_docked_prlig.pdb
> Loading PDB file: ./Imidazole_docked_prlig.pdb
> Created a new atom named: HD1 within residue: .R<HIE 57>
> Created a new atom named: HD1 within residue: .R<HIE 84>
> Created a new atom named: HD1 within residue: .R<HIE 92>
> Created a new atom named: HD1 within residue: .R<HIE 149>
> Created a new atom named: HD1 within residue: .R<HIE 204>
> total atoms in file: 3716
> Leap added 13 missing atoms according to residue templates:
> 13 H / lone pairs
> The file contained 5 atoms not in residue templates
> > saveamberparm complex asd.prmtop asd.inpcrd
> Checking Unit.
> WARNING: The unperturbed charge of the unit: 2.001000 is not zero.
> FATAL: Atom .R<HIE 57>.A<HD1 18> does not have a type.
> FATAL: Atom .R<HIE 84>.A<HD1 18> does not have a type.
> FATAL: Atom .R<HIE 92>.A<HD1 18> does not have a type.
> FATAL: Atom .R<HIE 149>.A<HD1 18> does not have a type.
> FATAL: Atom .R<HIE 204>.A<HD1 18> does not have a type.
> Failed to generate parameters
> Parameter file was not saved.
>
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Received on Fri Sep 27 2013 - 03:30:02 PDT
